5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide

C25H21ClN4O4S — CID 155519105

IUPAC5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C
InChIInChI=1S/C25H21ClN4O4S/c1-29-21-7-6-20(28-35(32,33)23-11-16(26)3-8-22(23)34-2)18-9-14(10-19(24(18)21)25(29)31)15-12-27-30(13-15)17-4-5-17/h3,6-13,17,28H,4-5H2,1-2H3
InChIKeyYDKLCNACCLSZCC-UHFFFAOYSA-N
MW508.99 g/mol
LogP5.09
Rot. Bonds6

About 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide

5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (PubChem CID 155519105) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
PubChem CID155519105
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C
InChIInChI=1S/C25H21ClN4O4S/c1-29-21-7-6-20(28-35(32,33)23-11-16(26)3-8-22(23)34-2)18-9-14(10-19(24(18)21)25(29)31)15-12-27-30(13-15)17-4-5-17/h3,6-13,17,28H,4-5H2,1-2H3
InChIKeyYDKLCNACCLSZCC-UHFFFAOYSA-N
XLogP5.09
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155518530
5-chloro-N-(5-chloro-2-methoxyphenyl)-2-methoxybenzenesulfonamide
CID 1326389
5-chloro-2-methoxy-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889019
5-chloro-2-methoxy-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzenesulfonamide
CID 20962012
5-chloro-N-(2,4-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 39845488
4-chloro-2-fluoro-N-(2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl)benzenesulfonamide
CID 155527183
5-chloro-2-methoxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110412691
N-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-4-sulfonamide
CID 47177541
5-chloro-N-(5-chloro-2-pyridinyl)-2-methoxybenzenesulfonamide
CID 839351
5-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methoxybenzenesulfonamide
CID 167175297
5-chloro-N-(2-hydroxyphenyl)-2-methoxybenzenesulfonamide
CID 4664874
5-chloro-2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3794825

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (CID 155519105) is 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C.
What is the InChIKey of 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The InChIKey is YDKLCNACCLSZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-29-21-7-6-20(28-35(32,33)23-11-16(26)3-8-22(23)34-2)18-9-14(10-19(24(18)21)25(29)31)15-12-27-30(13-15)17-4-5-17/h3,6-13,17,28H,4-5H2,1-2H3.
What are the key properties of 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide has a molecular weight of 508.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155519105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).