(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide

C32H35FN4O3S — CID 142111016

IUPAC(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
SMILESCCn1ccnc1CN(C(=O)C[C@H](C)c1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1cccc(F)c1)CCC2
InChIInChI=1S/C32H35FN4O3S/c1-3-36-18-17-34-31(36)22-37(32(38)19-23(2)24-9-5-4-6-10-24)27-16-15-25-11-7-14-30(29(25)21-27)35-41(39,40)28-13-8-12-26(33)20-28/h4-6,8-10,12-13,15-18,20-21,23,30,35H,3,7,11,14,19,22H2,1-2H3/t23-,30?/m0/s1
InChIKeyJNWYAVUQTOXBRW-IHOKFDBFSA-N
MW574.72 g/mol
LogP6.12
Rot. Bonds10

About (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide

(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide (PubChem CID 142111016) has the molecular formula C32H35FN4O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
PubChem CID142111016
Molecular FormulaC32H35FN4O3S
Molecular Weight574.72 g/mol
Exact Mass574.24
IUPAC Name(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
SMILESCCn1ccnc1CN(C(=O)C[C@H](C)c1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1cccc(F)c1)CCC2
InChIInChI=1S/C32H35FN4O3S/c1-3-36-18-17-34-31(36)22-37(32(38)19-23(2)24-9-5-4-6-10-24)27-16-15-25-11-7-14-30(29(25)21-27)35-41(39,40)28-13-8-12-26(33)20-28/h4-6,8-10,12-13,15-18,20-21,23,30,35H,3,7,11,14,19,22H2,1-2H3/t23-,30?/m0/s1
InChIKeyJNWYAVUQTOXBRW-IHOKFDBFSA-N
XLogP6.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide (CID 142111016) is (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide is CCn1ccnc1CN(C(=O)C[C@H](C)c1ccccc1)c1ccc2c(c1)C(NS(=O)(=O)c1cccc(F)c1)CCC2.
What is the InChIKey of (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
The InChIKey is JNWYAVUQTOXBRW-IHOKFDBFSA-N. The full InChI is InChI=1S/C32H35FN4O3S/c1-3-36-18-17-34-31(36)22-37(32(38)19-23(2)24-9-5-4-6-10-24)27-16-15-25-11-7-14-30(29(25)21-27)35-41(39,40)28-13-8-12-26(33)20-28/h4-6,8-10,12-13,15-18,20-21,23,30,35H,3,7,11,14,19,22H2,1-2H3/t23-,30?/m0/s1.
What are the key properties of (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide?
(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide has a molecular weight of 574.72 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 142111016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).