(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide

C27H26Cl2N6O4S — CID 71454884

IUPAC(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide
SMILESC[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O
InChIInChI=1S/C27H26Cl2N6O4S/c1-17(26(37)31-15-24(30)36)32-27(34-40(38,39)22-13-11-21(29)12-14-22)35-16-23(18-5-3-2-4-6-18)25(33-35)19-7-9-20(28)10-8-19/h2-14,17,23H,15-16H2,1H3,(H2,30,36)(H,31,37)(H,32,34)/t17-,23?/m0/s1
InChIKeyCTCFZCWHPKYAPK-NVHKAFQKSA-N
MW601.52 g/mol
LogP3.12
Rot. Bonds8

About (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide

(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide (PubChem CID 71454884) has the molecular formula C27H26Cl2N6O4S and a molecular weight of 601.52 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide
PubChem CID71454884
Molecular FormulaC27H26Cl2N6O4S
Molecular Weight601.52 g/mol
Exact Mass600.11
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide
SMILESC[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O
InChIInChI=1S/C27H26Cl2N6O4S/c1-17(26(37)31-15-24(30)36)32-27(34-40(38,39)22-13-11-21(29)12-14-22)35-16-23(18-5-3-2-4-6-18)25(33-35)19-7-9-20(28)10-8-19/h2-14,17,23H,15-16H2,1H3,(H2,30,36)(H,31,37)(H,32,34)/t17-,23?/m0/s1
InChIKeyCTCFZCWHPKYAPK-NVHKAFQKSA-N
XLogP3.12
TPSA146.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
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-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 66553204
2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 42607230
2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
(4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235370
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235157
ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
CID 46834420
4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
CID 169235494
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235690
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235556
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N'-[(2S)-3-methyl-2-(sulfamoylamino)butyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235688

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide (CID 71454884) is (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide is C[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide?
The InChIKey is CTCFZCWHPKYAPK-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H26Cl2N6O4S/c1-17(26(37)31-15-24(30)36)32-27(34-40(38,39)22-13-11-21(29)12-14-22)35-16-23(18-5-3-2-4-6-18)25(33-35)19-7-9-20(28)10-8-19/h2-14,17,23H,15-16H2,1H3,(H2,30,36)(H,31,37)(H,32,34)/t17-,23?/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide?
(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide has a molecular weight of 601.52 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide is sourced from PubChem (CID 71454884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).