N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide

C33H27FN4O4S2 — CID 11999404

IUPACN-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4ccc(F)cc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C33H27FN4O4S2/c1-37(44(40,41)29-3-2-18-43-29)25-12-13-28-26(19-25)31-30(22-8-10-24(34)11-9-22)27(20-35-32(31)36-28)21-4-6-23(7-5-21)33(39)38-14-16-42-17-15-38/h2-13,18-20H,14-17H2,1H3,(H,35,36)
InChIKeyBUSCSLNGMUZKGJ-UHFFFAOYSA-N
MW626.74 g/mol
LogP6.55
Rot. Bonds6

About N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide

N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 11999404) has the molecular formula C33H27FN4O4S2 and a molecular weight of 626.74 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
PubChem CID11999404
Molecular FormulaC33H27FN4O4S2
Molecular Weight626.74 g/mol
Exact Mass626.15
IUPAC NameN-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4ccc(F)cc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C33H27FN4O4S2/c1-37(44(40,41)29-3-2-18-43-29)25-12-13-28-26(19-25)31-30(22-8-10-24(34)11-9-22)27(20-35-32(31)36-28)21-4-6-23(7-5-21)33(39)38-14-16-42-17-15-38/h2-13,18-20H,14-17H2,1H3,(H,35,36)
InChIKeyBUSCSLNGMUZKGJ-UHFFFAOYSA-N
XLogP6.55
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide (CID 11999404) is N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is CN(c1ccc2[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)cc4)c(-c4ccc(F)cc4)c3c2c1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is BUSCSLNGMUZKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O4S2/c1-37(44(40,41)29-3-2-18-43-29)25-12-13-28-26(19-25)31-30(22-8-10-24(34)11-9-22)27(20-35-32(31)36-28)21-4-6-23(7-5-21)33(39)38-14-16-42-17-15-38/h2-13,18-20H,14-17H2,1H3,(H,35,36).
What are the key properties of N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide?
N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 626.74 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-3-[4-(morpholine-4-carbonyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 11999404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).