(2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide

C21H31ClN4O3S — CID 71451540

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CCCCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN4O3S/c1-17(2)15-20(21(23)27)26(30(28,29)19-9-7-18(22)8-10-19)13-6-4-3-5-12-25-14-11-24-16-25/h7-11,14,16-17,20H,3-6,12-13,15H2,1-2H3,(H2,23,27)/t20-/m1/s1
InChIKeyQEPCWFWAXNSBLX-HXUWFJFHSA-N
MW455.02 g/mol
LogP3.69
Rot. Bonds13

About (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide

(2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide (PubChem CID 71451540) has the molecular formula C21H31ClN4O3S and a molecular weight of 455.02 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide
PubChem CID71451540
Molecular FormulaC21H31ClN4O3S
Molecular Weight455.02 g/mol
Exact Mass454.18
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(CCCCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN4O3S/c1-17(2)15-20(21(23)27)26(30(28,29)19-9-7-18(22)8-10-19)13-6-4-3-5-12-25-14-11-24-16-25/h7-11,14,16-17,20H,3-6,12-13,15H2,1-2H3,(H2,23,27)/t20-/m1/s1
InChIKeyQEPCWFWAXNSBLX-HXUWFJFHSA-N
XLogP3.69
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide (CID 71451540) is (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(CCCCCCn1ccnc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide?
The InChIKey is QEPCWFWAXNSBLX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H31ClN4O3S/c1-17(2)15-20(21(23)27)26(30(28,29)19-9-7-18(22)8-10-19)13-6-4-3-5-12-25-14-11-24-16-25/h7-11,14,16-17,20H,3-6,12-13,15H2,1-2H3,(H2,23,27)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide?
(2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide has a molecular weight of 455.02 g/mol, XLogP of 3.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-(6-imidazol-1-ylhexyl)amino]-4-methylpentanamide is sourced from PubChem (CID 71451540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).