N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide

C34H29F3N4O3S2 — CID 11999521

IUPACN-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)c(-c4ccc(C(F)(F)F)cc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C34H29F3N4O3S2/c1-40(46(42,43)30-3-2-18-45-30)26-12-13-29-27(19-26)32-31(24-8-10-25(11-9-24)34(35,36)37)28(20-38-33(32)39-29)23-6-4-22(5-7-23)21-41-14-16-44-17-15-41/h2-13,18-20H,14-17,21H2,1H3,(H,38,39)
InChIKeyZQRWTYPOGVPQCU-UHFFFAOYSA-N
MW662.76 g/mol
LogP7.79
Rot. Bonds7

About N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide

N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide (PubChem CID 11999521) has the molecular formula C34H29F3N4O3S2 and a molecular weight of 662.76 g/mol. Its IUPAC name is N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
PubChem CID11999521
Molecular FormulaC34H29F3N4O3S2
Molecular Weight662.76 g/mol
Exact Mass662.16
IUPAC NameN-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide
SMILESCN(c1ccc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)c(-c4ccc(C(F)(F)F)cc4)c3c2c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C34H29F3N4O3S2/c1-40(46(42,43)30-3-2-18-45-30)26-12-13-29-27(19-26)32-31(24-8-10-25(11-9-24)34(35,36)37)28(20-38-33(32)39-29)23-6-4-22(5-7-23)21-41-14-16-44-17-15-41/h2-13,18-20H,14-17,21H2,1H3,(H,38,39)
InChIKeyZQRWTYPOGVPQCU-UHFFFAOYSA-N
XLogP7.79
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
The IUPAC name of N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide (CID 11999521) is N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide is CN(c1ccc2[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)c(-c4ccc(C(F)(F)F)cc4)c3c2c1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
The InChIKey is ZQRWTYPOGVPQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O3S2/c1-40(46(42,43)30-3-2-18-45-30)26-12-13-29-27(19-26)32-31(24-8-10-25(11-9-24)34(35,36)37)28(20-38-33(32)39-29)23-6-4-22(5-7-23)21-41-14-16-44-17-15-41/h2-13,18-20H,14-17,21H2,1H3,(H,38,39).
What are the key properties of N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide?
N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide has a molecular weight of 662.76 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[4-(morpholin-4-ylmethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11999521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).