2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C35H35F2N5O3S — CID 74539863

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(CN5CCN(C(C)C)CC5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C35H35F2N5O3S/c1-23(2)42-16-14-41(15-17-42)22-24-4-6-25(7-5-24)29-12-13-38-32-10-8-26(18-30(29)32)27-19-33(35(45-3)39-21-27)40-46(43,44)34-11-9-28(36)20-31(34)37/h4-13,18-21,23,40H,14-17,22H2,1-3H3
InChIKeyNVSHUXDGRVRGBX-UHFFFAOYSA-N
MW643.76 g/mol
LogP6.58
Rot. Bonds9

About 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 74539863) has the molecular formula C35H35F2N5O3S and a molecular weight of 643.76 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID74539863
Molecular FormulaC35H35F2N5O3S
Molecular Weight643.76 g/mol
Exact Mass643.24
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(CN5CCN(C(C)C)CC5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C35H35F2N5O3S/c1-23(2)42-16-14-41(15-17-42)22-24-4-6-25(7-5-24)29-12-13-38-32-10-8-26(18-30(29)32)27-19-33(35(45-3)39-21-27)40-46(43,44)34-11-9-28(36)20-31(34)37/h4-13,18-21,23,40H,14-17,22H2,1-3H3
InChIKeyNVSHUXDGRVRGBX-UHFFFAOYSA-N
XLogP6.58
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 74539863) is 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(-c4ccc(CN5CCN(C(C)C)CC5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is NVSHUXDGRVRGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O3S/c1-23(2)42-16-14-41(15-17-42)22-24-4-6-25(7-5-24)29-12-13-38-32-10-8-26(18-30(29)32)27-19-33(35(45-3)39-21-27)40-46(43,44)34-11-9-28(36)20-31(34)37/h4-13,18-21,23,40H,14-17,22H2,1-3H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 643.76 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 74539863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).