N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C30H40N6O4S — CID 130302605

IUPACN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C30H40N6O4S/c1-30(2,3)36-13-11-34(12-14-36)22-23-5-7-24(8-6-23)27-19-25(9-10-31-27)33-41(37,38)28-20-26(21-32-29(28)39-4)35-15-17-40-18-16-35/h5-10,19-21H,11-18,22H2,1-4H3,(H,31,33)
InChIKeyZZVZXEXBPBANNT-UHFFFAOYSA-N
MW580.76 g/mol
LogP3.71
Rot. Bonds8

About N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130302605) has the molecular formula C30H40N6O4S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
PubChem CID130302605
Molecular FormulaC30H40N6O4S
Molecular Weight580.76 g/mol
Exact Mass580.28
IUPAC NameN-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
SMILESCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C30H40N6O4S/c1-30(2,3)36-13-11-34(12-14-36)22-23-5-7-24(8-6-23)27-19-25(9-10-31-27)33-41(37,38)28-20-26(21-32-29(28)39-4)35-15-17-40-18-16-35/h5-10,19-21H,11-18,22H2,1-4H3,(H,31,33)
InChIKeyZZVZXEXBPBANNT-UHFFFAOYSA-N
XLogP3.71
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[2-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130302563
N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130302620
N-[2-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130302651
2-methoxy-5-morpholin-4-yl-N-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]pyridine-3-sulfonamide
CID 130302658
N-[2-[2-fluoro-4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130302709
N-[2-[2,3-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130302732
N-[2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 130332585
2-methoxy-5-morpholin-4-yl-N-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide
CID 137442750
5-[3,6-dihydro-2H-pyran-4-yl]-2-methoxy-N-[2-methylpyridin-4-yl]pyridine-3-sulfonamide
CID 156600271
5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide
CID 156600272
5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide
CID 164614423
5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-[5-[4-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]pyridine-3-sulfonamide
CID 164615907

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The IUPAC name of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130302605) is N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1.
What is the InChIKey of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
The InChIKey is ZZVZXEXBPBANNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4S/c1-30(2,3)36-13-11-34(12-14-36)22-23-5-7-24(8-6-23)27-19-25(9-10-31-27)33-41(37,38)28-20-26(21-32-29(28)39-4)35-15-17-40-18-16-35/h5-10,19-21H,11-18,22H2,1-4H3,(H,31,33).
What are the key properties of N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?
N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 580.76 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130302605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).