2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide

C25H37ClN6O5S — CID 11192363

IUPAC2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)CNS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H37ClN6O5S/c1-29(2)13-5-15-31(16-6-14-30(3)4)25(33)19-28-38(36,37)22-11-12-23(24(17-22)32(34)35)27-18-20-7-9-21(26)10-8-20/h7-12,17,27-28H,5-6,13-16,18-19H2,1-4H3
InChIKeyZQTVCTCJPKADRG-UHFFFAOYSA-N
MW569.13 g/mol
LogP2.87
Rot. Bonds16

About 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide

2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide (PubChem CID 11192363) has the molecular formula C25H37ClN6O5S and a molecular weight of 569.13 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide
PubChem CID11192363
Molecular FormulaC25H37ClN6O5S
Molecular Weight569.13 g/mol
Exact Mass568.22
IUPAC Name2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)CNS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H37ClN6O5S/c1-29(2)13-5-15-31(16-6-14-30(3)4)25(33)19-28-38(36,37)22-11-12-23(24(17-22)32(34)35)27-18-20-7-9-21(26)10-8-20/h7-12,17,27-28H,5-6,13-16,18-19H2,1-4H3
InChIKeyZQTVCTCJPKADRG-UHFFFAOYSA-N
XLogP2.87
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide (CID 11192363) is 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide is CN(C)CCCN(CCCN(C)C)C(=O)CNS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide?
The InChIKey is ZQTVCTCJPKADRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN6O5S/c1-29(2)13-5-15-31(16-6-14-30(3)4)25(33)19-28-38(36,37)22-11-12-23(24(17-22)32(34)35)27-18-20-7-9-21(26)10-8-20/h7-12,17,27-28H,5-6,13-16,18-19H2,1-4H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide?
2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide has a molecular weight of 569.13 g/mol, XLogP of 2.87, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]sulfonylamino]-N,N-bis[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 11192363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).