N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide

C27H43N5O5S — CID 143631994

IUPACN-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(O)NCC(=O)N(C)Cc2ccc(N(C)CCN(C)C)cc2)c(C)c1
InChIInChI=1S/C27H43N5O5S/c1-20-15-24(37-8)16-21(2)27(20)38(35,36)32(7)19-25(33)28-17-26(34)31(6)18-22-9-11-23(12-10-22)30(5)14-13-29(3)4/h9-12,15-16,25,28,33H,13-14,17-19H2,1-8H3
InChIKeyDJYXCMICOIFGCV-UHFFFAOYSA-N
MW549.74 g/mol
LogP1.50
Rot. Bonds14

About N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide

N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide (PubChem CID 143631994) has the molecular formula C27H43N5O5S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide
PubChem CID143631994
Molecular FormulaC27H43N5O5S
Molecular Weight549.74 g/mol
Exact Mass549.30
IUPAC NameN-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(O)NCC(=O)N(C)Cc2ccc(N(C)CCN(C)C)cc2)c(C)c1
InChIInChI=1S/C27H43N5O5S/c1-20-15-24(37-8)16-21(2)27(20)38(35,36)32(7)19-25(33)28-17-26(34)31(6)18-22-9-11-23(12-10-22)30(5)14-13-29(3)4/h9-12,15-16,25,28,33H,13-14,17-19H2,1-8H3
InChIKeyDJYXCMICOIFGCV-UHFFFAOYSA-N
XLogP1.50
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58116260
N-[[6-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59598100
N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632013
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404
N-[[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58116355
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]acetamide;N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine;hydrochloride
CID 162116571
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502
N-[[2-(dimethylamino)quinolin-6-yl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58115997
N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide
CID 70803851
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597755
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
CID 58116062
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide (CID 143631994) is N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)N(C)CC(O)NCC(=O)N(C)Cc2ccc(N(C)CCN(C)C)cc2)c(C)c1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide?
The InChIKey is DJYXCMICOIFGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O5S/c1-20-15-24(37-8)16-21(2)27(20)38(35,36)32(7)19-25(33)28-17-26(34)31(6)18-22-9-11-23(12-10-22)30(5)14-13-29(3)4/h9-12,15-16,25,28,33H,13-14,17-19H2,1-8H3.
What are the key properties of N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide?
N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide has a molecular weight of 549.74 g/mol, XLogP of 1.50, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[[1-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]amino]-N-methylacetamide is sourced from PubChem (CID 143631994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).