(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide

C27H26Cl3N5O3S — CID 86764011

IUPAC(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1)C(N)=O
InChIInChI=1S/C27H26Cl3N5O3S/c1-16(2)25(26(31)36)32-27(34-39(37,38)22-13-9-20(30)10-14-22)23-15-24(17-3-5-18(28)6-4-17)35(33-23)21-11-7-19(29)8-12-21/h3-14,16,24-25H,15H2,1-2H3,(H2,31,36)(H,32,34)/t24?,25-/m0/s1
InChIKeyHKAVXRJRYMILLE-BBMPLOMVSA-N
MW606.96 g/mol
LogP5.84
Rot. Bonds8

About (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide

(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide (PubChem CID 86764011) has the molecular formula C27H26Cl3N5O3S and a molecular weight of 606.96 g/mol. Its IUPAC name is (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
PubChem CID86764011
Molecular FormulaC27H26Cl3N5O3S
Molecular Weight606.96 g/mol
Exact Mass605.08
IUPAC Name(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1)C(N)=O
InChIInChI=1S/C27H26Cl3N5O3S/c1-16(2)25(26(31)36)32-27(34-39(37,38)22-13-9-20(30)10-14-22)23-15-24(17-3-5-18(28)6-4-17)35(33-23)21-11-7-19(29)8-12-21/h3-14,16,24-25H,15H2,1-2H3,(H2,31,36)(H,32,34)/t24?,25-/m0/s1
InChIKeyHKAVXRJRYMILLE-BBMPLOMVSA-N
XLogP5.84
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.96
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[2-(4-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764338
(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764337
(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
CID 86764336
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
CID 123544776
(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide
CID 118426257
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 66553204
N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide
CID 123930196
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 1214823
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
methyl N'-[C-[2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-N-naphthalen-2-ylsulfonylcarbonimidoyl]carbamimidothioate
CID 123837474

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide (CID 86764011) is (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide is CC(C)[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1)C(N)=O.
What is the InChIKey of (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
The InChIKey is HKAVXRJRYMILLE-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H26Cl3N5O3S/c1-16(2)25(26(31)36)32-27(34-39(37,38)22-13-9-20(30)10-14-22)23-15-24(17-3-5-18(28)6-4-17)35(33-23)21-11-7-19(29)8-12-21/h3-14,16,24-25H,15H2,1-2H3,(H2,31,36)(H,32,34)/t24?,25-/m0/s1.
What are the key properties of (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide?
(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide has a molecular weight of 606.96 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 86764011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).