(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide

C27H32N4O3S — CID 142134767

IUPAC(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CCCC)CC(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H32N4O3S/c1-3-4-9-23(30-22-10-7-8-20(17-22)27(28)29)18-26(32)31-21-15-13-19(14-16-21)24-11-5-6-12-25(24)35(2,33)34/h5-8,10-17,23,30H,3-4,9,18H2,1-2H3,(H3,28,29)(H,31,32)/t23-/m0/s1
InChIKeyDFEXBXVYMUGULE-QHCPKHFHSA-N
MW492.65 g/mol
LogP5.04
Rot. Bonds11

About (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide

(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide (PubChem CID 142134767) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide.

Molecular Properties

Compound Name(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
PubChem CID142134767
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](CCCC)CC(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H32N4O3S/c1-3-4-9-23(30-22-10-7-8-20(17-22)27(28)29)18-26(32)31-21-15-13-19(14-16-21)24-11-5-6-12-25(24)35(2,33)34/h5-8,10-17,23,30H,3-4,9,18H2,1-2H3,(H3,28,29)(H,31,32)/t23-/m0/s1
InChIKeyDFEXBXVYMUGULE-QHCPKHFHSA-N
XLogP5.04
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide 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

(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
CID 142098688
3-[[(2S)-hexan-2-yl]amino]benzenecarboximidamide
CID 70081161

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide?
The IUPAC name of (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide (CID 142134767) is (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide.
What is the SMILES notation for (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide?
The canonical SMILES for (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide is [H]/N=C(\N)c1cccc(N[C@@H](CCCC)CC(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide?
The InChIKey is DFEXBXVYMUGULE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-3-4-9-23(30-22-10-7-8-20(17-22)27(28)29)18-26(32)31-21-15-13-19(14-16-21)24-11-5-6-12-25(24)35(2,33)34/h5-8,10-17,23,30H,3-4,9,18H2,1-2H3,(H3,28,29)(H,31,32)/t23-/m0/s1.
What are the key properties of (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide?
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide has a molecular weight of 492.65 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide is sourced from PubChem (CID 142134767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).