N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide

C31H41FN4O4S — CID 513431

IUPACN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(F)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-16-14-27(33)15-17-30)29(23-37)13-6-7-18-34-31(38)22-35(28-11-4-3-5-12-28)21-25-9-8-10-26(32)19-25/h3-5,8-12,14-17,19,24,29,37H,6-7,13,18,20-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyBHIWBIFSAJDGCM-LJAQVGFWSA-N
MW584.76 g/mol
LogP4.41
Rot. Bonds16

About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide (PubChem CID 513431) has the molecular formula C31H41FN4O4S and a molecular weight of 584.76 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide.

Molecular Properties

Compound NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide
PubChem CID513431
Molecular FormulaC31H41FN4O4S
Molecular Weight584.76 g/mol
Exact Mass584.28
IUPAC NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(F)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-16-14-27(33)15-17-30)29(23-37)13-6-7-18-34-31(38)22-35(28-11-4-3-5-12-28)21-25-9-8-10-26(32)19-25/h3-5,8-12,14-17,19,24,29,37H,6-7,13,18,20-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyBHIWBIFSAJDGCM-LJAQVGFWSA-N
XLogP4.41
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.76
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide (CID 513431) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1cccc(F)c1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide?
The InChIKey is BHIWBIFSAJDGCM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-16-14-27(33)15-17-30)29(23-37)13-6-7-18-34-31(38)22-35(28-11-4-3-5-12-28)21-25-9-8-10-26(32)19-25/h3-5,8-12,14-17,19,24,29,37H,6-7,13,18,20-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide has a molecular weight of 584.76 g/mol, XLogP of 4.41, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).