N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide

C28H21F2N7O3S — CID 146281457

IUPACN-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(-c6nn[nH]n6)cc5)cc4c3c2)c1F
InChIInChI=1S/C28H21F2N7O3S/c1-2-11-41(39,40)35-23-10-8-21(29)24(25(23)30)26(38)17-7-9-22-19(12-17)20-13-18(14-31-28(20)32-22)15-3-5-16(6-4-15)27-33-36-37-34-27/h3-10,12-14,35H,2,11H2,1H3,(H,31,32)(H,33,34,36,37)
InChIKeyNCHBYTMOSRYTMT-UHFFFAOYSA-N
MW573.59 g/mol
LogP5.22
Rot. Bonds8

About N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 146281457) has the molecular formula C28H21F2N7O3S and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID146281457
Molecular FormulaC28H21F2N7O3S
Molecular Weight573.59 g/mol
Exact Mass573.14
IUPAC NameN-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(-c6nn[nH]n6)cc5)cc4c3c2)c1F
InChIInChI=1S/C28H21F2N7O3S/c1-2-11-41(39,40)35-23-10-8-21(29)24(25(23)30)26(38)17-7-9-22-19(12-17)20-13-18(14-31-28(20)32-22)15-3-5-16(6-4-15)27-33-36-37-34-27/h3-10,12-14,35H,2,11H2,1H3,(H,31,32)(H,33,34,36,37)
InChIKeyNCHBYTMOSRYTMT-UHFFFAOYSA-N
XLogP5.22
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide (CID 146281457) is N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(-c6nn[nH]n6)cc5)cc4c3c2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is NCHBYTMOSRYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N7O3S/c1-2-11-41(39,40)35-23-10-8-21(29)24(25(23)30)26(38)17-7-9-22-19(12-17)20-13-18(14-31-28(20)32-22)15-3-5-16(6-4-15)27-33-36-37-34-27/h3-10,12-14,35H,2,11H2,1H3,(H,31,32)(H,33,34,36,37).
What are the key properties of N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 573.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[3-[4-(2H-tetrazol-5-yl)phenyl]-9H-pyrido[2,3-b]indole-6-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 146281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).