(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide

C27H26ClFN6O4S2 — CID 174140461

IUPAC(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESNS(=O)(=O)N=CC1CC(/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(F)cc3)=N2)C1
InChIInChI=1S/C27H26ClFN6O4S2/c28-21-8-12-24(13-9-21)40(36,37)34-27(32-23-14-18(15-23)16-31-41(30,38)39)35-17-25(19-4-2-1-3-5-19)26(33-35)20-6-10-22(29)11-7-20/h1-13,16,18,23,25H,14-15,17H2,(H,32,34)(H2,30,38,39)/t18?,23?,25-/m1/s1
InChIKeyDDPBMNFTARCJJU-JGTPTAJGSA-N
MW617.13 g/mol
LogP3.67
Rot. Bonds7

About (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide

(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 174140461) has the molecular formula C27H26ClFN6O4S2 and a molecular weight of 617.13 g/mol. Its IUPAC name is (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID174140461
Molecular FormulaC27H26ClFN6O4S2
Molecular Weight617.13 g/mol
Exact Mass616.11
IUPAC Name(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESNS(=O)(=O)N=CC1CC(/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(F)cc3)=N2)C1
InChIInChI=1S/C27H26ClFN6O4S2/c28-21-8-12-24(13-9-21)40(36,37)34-27(32-23-14-18(15-23)16-31-41(30,38)39)35-17-25(19-4-2-1-3-5-19)26(33-35)20-6-10-22(29)11-7-20/h1-13,16,18,23,25H,14-15,17H2,(H,32,34)(H2,30,38,39)/t18?,23?,25-/m1/s1
InChIKeyDDPBMNFTARCJJU-JGTPTAJGSA-N
XLogP3.67
TPSA146.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.13
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide (CID 174140461) is (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide is NS(=O)(=O)N=CC1CC(/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(F)cc3)=N2)C1.
What is the InChIKey of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is DDPBMNFTARCJJU-JGTPTAJGSA-N. The full InChI is InChI=1S/C27H26ClFN6O4S2/c28-21-8-12-24(13-9-21)40(36,37)34-27(32-23-14-18(15-23)16-31-41(30,38)39)35-17-25(19-4-2-1-3-5-19)26(33-35)20-6-10-22(29)11-7-20/h1-13,16,18,23,25H,14-15,17H2,(H,32,34)(H2,30,38,39)/t18?,23?,25-/m1/s1.
What are the key properties of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide?
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 617.13 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 174140461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).