4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide

C25H23ClN4O4S — CID 155550228

IUPAC4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide
SMILESCCCn1cc(-c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5OC)c4c2)N(C)C3=O)cn1
InChIInChI=1S/C25H23ClN4O4S/c1-4-9-30-14-16(13-27-30)15-10-18-20(6-7-21-24(18)19(11-15)25(31)29(21)2)28-35(32,33)23-8-5-17(26)12-22(23)34-3/h5-8,10-14,28H,4,9H2,1-3H3
InChIKeyUMMUTCRYZMTFHL-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.17
Rot. Bonds7

About 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide

4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide (PubChem CID 155550228) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide
PubChem CID155550228
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide
SMILESCCCn1cc(-c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5OC)c4c2)N(C)C3=O)cn1
InChIInChI=1S/C25H23ClN4O4S/c1-4-9-30-14-16(13-27-30)15-10-18-20(6-7-21-24(18)19(11-15)25(31)29(21)2)28-35(32,33)23-8-5-17(26)12-22(23)34-3/h5-8,10-14,28H,4,9H2,1-3H3
InChIKeyUMMUTCRYZMTFHL-UHFFFAOYSA-N
XLogP5.17
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide (CID 155550228) is 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide is CCCn1cc(-c2cc3c4c(ccc(NS(=O)(=O)c5ccc(Cl)cc5OC)c4c2)N(C)C3=O)cn1.
What is the InChIKey of 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide?
The InChIKey is UMMUTCRYZMTFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-4-9-30-14-16(13-27-30)15-10-18-20(6-7-21-24(18)19(11-15)25(31)29(21)2)28-35(32,33)23-8-5-17(26)12-22(23)34-3/h5-8,10-14,28H,4,9H2,1-3H3.
What are the key properties of 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide?
4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide has a molecular weight of 511.00 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-N-[1-methyl-2-oxo-4-(1-propylpyrazol-4-yl)benzo[cd]indol-6-yl]benzenesulfonamide is sourced from PubChem (CID 155550228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).