4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C29H35N5O5S — CID 42675184

IUPAC4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N5O5S/c1-3-17-34(40(37,38)27-7-5-4-6-8-27)22-28(35)30-23-9-13-25(14-10-23)32-18-20-33(21-19-32)29(36)31-24-11-15-26(39-2)16-12-24/h4-16H,3,17-22H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyNGAVHBOZRWMWLM-UHFFFAOYSA-N
MW565.70 g/mol
LogP4.09
Rot. Bonds10

About 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 42675184) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID42675184
Molecular FormulaC29H35N5O5S
Molecular Weight565.70 g/mol
Exact Mass565.24
IUPAC Name4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H35N5O5S/c1-3-17-34(40(37,38)27-7-5-4-6-8-27)22-28(35)30-23-9-13-25(14-10-23)32-18-20-33(21-19-32)29(36)31-24-11-15-26(39-2)16-12-24/h4-16H,3,17-22H2,1-2H3,(H,30,35)(H,31,36)
InChIKeyNGAVHBOZRWMWLM-UHFFFAOYSA-N
XLogP4.09
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-[4-[[2-[propanoyl(propyl)amino]acetyl]amino]phenyl]piperazine-1-carboxamide
CID 42675081
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-phenylpiperidine-1-carboxamide
CID 42880652
4-[4-[[2-[(4-methoxybenzoyl)-propylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677224
4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide
CID 55412015
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279102
4-[4-[[2-[benzyl-(4-fluorobenzoyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675064
4-[4-[[2-[tert-butylcarbamoyl(propan-2-yl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675547
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
4-[[2-[benzenesulfonyl(propyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 42880651
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676841
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 42675184) is 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is CCCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is NGAVHBOZRWMWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-3-17-34(40(37,38)27-7-5-4-6-8-27)22-28(35)30-23-9-13-25(14-10-23)32-18-20-33(21-19-32)29(36)31-24-11-15-26(39-2)16-12-24/h4-16H,3,17-22H2,1-2H3,(H,30,35)(H,31,36).
What are the key properties of 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?
4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 565.70 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[benzenesulfonyl(propyl)amino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42675184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).