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

C25H21ClN4O4S — CID 155530564

IUPAC4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C
InChIInChI=1S/C25H21ClN4O4S/c1-29-21-7-6-20(28-35(32,33)23-8-3-16(26)11-22(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
InChIKeyLBGAKLSVSSXPEQ-UHFFFAOYSA-N
MW508.99 g/mol
LogP5.09
Rot. Bonds6

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

4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (PubChem CID 155530564) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
PubChem CID155530564
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C
InChIInChI=1S/C25H21ClN4O4S/c1-29-21-7-6-20(28-35(32,33)23-8-3-16(26)11-22(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
InChIKeyLBGAKLSVSSXPEQ-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
N-[4-(1-benzylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
CID 155523212
2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide
CID 155524426
4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155536900
4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155549078
4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide
CID 155550228
N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
CID 155564565
5-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide
CID 155519105
4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-fluorobenzenesulfonamide
CID 155562141
2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
CID 177376968
2-methoxy-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
CID 177376970
2-methoxy-N-[2-oxo-3-propan-2-ylidene-6-(1-propan-2-ylpyrazol-4-yl)-1H-indol-5-yl]benzenesulfonamide
CID 177376978

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide (CID 155530564) is 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is COc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)cc13)C(=O)N2C.
What is the InChIKey of 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
The InChIKey is LBGAKLSVSSXPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-29-21-7-6-20(28-35(32,33)23-8-3-16(26)11-22(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 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide?
4-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 4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155530564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).