N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide

C23H29ClN4O4S3 — CID 174507740

IUPACN-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
SMILESC=CC(c1ccc(CN)cc1)S(=O)(=O)n1nccc1C(NS(=O)(=O)c1ccc(Cl)s1)C(CC)CC
InChIInChI=1S/C23H29ClN4O4S3/c1-4-17(5-2)23(27-34(29,30)22-12-11-21(24)33-22)19-13-14-26-28(19)35(31,32)20(6-3)18-9-7-16(15-25)8-10-18/h6-14,17,20,23,27H,3-5,15,25H2,1-2H3
InChIKeyBNRZUCUNZKAJOZ-UHFFFAOYSA-N
MW557.16 g/mol
LogP4.62
Rot. Bonds12

About N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide

N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide (PubChem CID 174507740) has the molecular formula C23H29ClN4O4S3 and a molecular weight of 557.16 g/mol. Its IUPAC name is N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
PubChem CID174507740
Molecular FormulaC23H29ClN4O4S3
Molecular Weight557.16 g/mol
Exact Mass556.10
IUPAC NameN-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
SMILESC=CC(c1ccc(CN)cc1)S(=O)(=O)n1nccc1C(NS(=O)(=O)c1ccc(Cl)s1)C(CC)CC
InChIInChI=1S/C23H29ClN4O4S3/c1-4-17(5-2)23(27-34(29,30)22-12-11-21(24)33-22)19-13-14-26-28(19)35(31,32)20(6-3)18-9-7-16(15-25)8-10-18/h6-14,17,20,23,27H,3-5,15,25H2,1-2H3
InChIKeyBNRZUCUNZKAJOZ-UHFFFAOYSA-N
XLogP4.62
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.16
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide (CID 174507740) is N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide is C=CC(c1ccc(CN)cc1)S(=O)(=O)n1nccc1C(NS(=O)(=O)c1ccc(Cl)s1)C(CC)CC.
What is the InChIKey of N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The InChIKey is BNRZUCUNZKAJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4S3/c1-4-17(5-2)23(27-34(29,30)22-12-11-21(24)33-22)19-13-14-26-28(19)35(31,32)20(6-3)18-9-7-16(15-25)8-10-18/h6-14,17,20,23,27H,3-5,15,25H2,1-2H3.
What are the key properties of N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide has a molecular weight of 557.16 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 174507740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).