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

C23H29ClN4O4S3 — CID 175247360

IUPACN-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1S(=O)(=O)CC=Cc1ccc(CN)cc1
InChIInChI=1S/C23H29ClN4O4S3/c1-3-19(4-2)23(27-35(31,32)22-12-11-21(24)33-22)20-13-14-26-28(20)34(29,30)15-5-6-17-7-9-18(16-25)10-8-17/h5-14,19,23,27H,3-4,15-16,25H2,1-2H3
InChIKeyIKTBPMHNNYEBFS-UHFFFAOYSA-N
MW557.16 g/mol
LogP4.40
Rot. Bonds12

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

N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide (PubChem CID 175247360) has the molecular formula C23H29ClN4O4S3 and a molecular weight of 557.16 g/mol. Its IUPAC name is N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
PubChem CID175247360
Molecular FormulaC23H29ClN4O4S3
Molecular Weight557.16 g/mol
Exact Mass556.10
IUPAC NameN-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1S(=O)(=O)CC=Cc1ccc(CN)cc1
InChIInChI=1S/C23H29ClN4O4S3/c1-3-19(4-2)23(27-35(31,32)22-12-11-21(24)33-22)20-13-14-26-28(20)34(29,30)15-5-6-17-7-9-18(16-25)10-8-17/h5-14,19,23,27H,3-4,15-16,25H2,1-2H3
InChIKeyIKTBPMHNNYEBFS-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide (CID 175247360) is N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide is CCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1S(=O)(=O)CC=Cc1ccc(CN)cc1.
What is the InChIKey of N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
The InChIKey is IKTBPMHNNYEBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4S3/c1-3-19(4-2)23(27-35(31,32)22-12-11-21(24)33-22)20-13-14-26-28(20)34(29,30)15-5-6-17-7-9-18(16-25)10-8-17/h5-14,19,23,27H,3-4,15-16,25H2,1-2H3.
What are the key properties of N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide?
N-[1-[2-[3-[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 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-[4-(aminomethyl)phenyl]prop-2-enylsulfonyl]pyrazol-3-yl]-2-ethylbutyl]-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 175247360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).