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

C31H41N5O6S — CID 513428

IUPACN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)29-17-15-26(32)16-18-29)28(23-37)13-8-9-19-33-31(38)22-34(27-11-4-3-5-12-27)21-25-10-6-7-14-30(25)36(39)40/h3-7,10-12,14-18,24,28,37H,8-9,13,19-23,32H2,1-2H3,(H,33,38)/t28-/m0/s1
InChIKeyFPWMFFCUHJOZBC-NDEPHWFRSA-N
MW611.77 g/mol
LogP4.18
Rot. Bonds17

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

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide (PubChem CID 513428) has the molecular formula C31H41N5O6S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide.

Molecular Properties

Compound NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide
PubChem CID513428
Molecular FormulaC31H41N5O6S
Molecular Weight611.77 g/mol
Exact Mass611.28
IUPAC NameN-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1[N+](=O)[O-])c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)29-17-15-26(32)16-18-29)28(23-37)13-8-9-19-33-31(38)22-34(27-11-4-3-5-12-27)21-25-10-6-7-14-30(25)36(39)40/h3-7,10-12,14-18,24,28,37H,8-9,13,19-23,32H2,1-2H3,(H,33,38)/t28-/m0/s1
InChIKeyFPWMFFCUHJOZBC-NDEPHWFRSA-N
XLogP4.18
TPSA159.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.77
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(4-nitrophenyl)methyl]anilino]acetamide
CID 513424
2-(N-benzylanilino)-N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]acetamide
CID 508679
N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]-2-(N-phenethylanilino)acetamide
CID 508682
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-(N-benzylanilino)acetamide
CID 508704
N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]-2-(N-isopropylanilino)acetamide
CID 513418
N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]-2-(N-phenylanilino)acetamide
CID 513419
N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide
CID 513425
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(3-nitrophenyl)methyl]anilino]acetamide
CID 513426
N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide
CID 513427
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(2-fluorophenyl)methyl]anilino]acetamide
CID 513429
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(4-fluorophenyl)methyl]anilino]acetamide
CID 513430
N-[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]-2-[N-[(3-fluorophenyl)methyl]anilino]acetamide
CID 513431

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide?
The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide (CID 513428) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide.
What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide?
The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide is CC(C)CN([C@H](CO)CCCCNC(=O)CN(Cc1ccccc1[N+](=O)[O-])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-[(2-nitrophenyl)methyl]anilino]acetamide?
The InChIKey is FPWMFFCUHJOZBC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-24(2)20-35(43(41,42)29-17-15-26(32)16-18-29)28(23-37)13-8-9-19-33-31(38)22-34(27-11-4-3-5-12-27)21-25-10-6-7-14-30(25)36(39)40/h3-7,10-12,14-18,24,28,37H,8-9,13,19-23,32H2,1-2H3,(H,33,38)/t28-/m0/s1.
What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide?
N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-[N-[(2-nitrophenyl)methyl]anilino]acetamide has a molecular weight of 611.77 g/mol, XLogP of 4.18, 17 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(2-nitrophenyl)methyl]anilino]acetamide is sourced from PubChem (CID 513428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).