3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C28H33ClN6O5S — CID 156742126

IUPAC3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCc1nc(C(C)NC(=O)c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)n(-c2ccc(C(=O)N3CC(C)OC(C)C3)cn2)n1
InChIInChI=1S/C28H33ClN6O5S/c1-5-24-32-26(18(4)31-27(36)20-10-21(29)12-23(11-20)41(38,39)22-7-8-22)35(33-24)25-9-6-19(13-30-25)28(37)34-14-16(2)40-17(3)15-34/h6,9-13,16-18,22H,5,7-8,14-15H2,1-4H3,(H,31,36)
InChIKeyQYMNXHYFZGUKHC-UHFFFAOYSA-N
MW601.13 g/mol
LogP3.55
Rot. Bonds8

About 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 156742126) has the molecular formula C28H33ClN6O5S and a molecular weight of 601.13 g/mol. Its IUPAC name is 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID156742126
Molecular FormulaC28H33ClN6O5S
Molecular Weight601.13 g/mol
Exact Mass600.19
IUPAC Name3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCc1nc(C(C)NC(=O)c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)n(-c2ccc(C(=O)N3CC(C)OC(C)C3)cn2)n1
InChIInChI=1S/C28H33ClN6O5S/c1-5-24-32-26(18(4)31-27(36)20-10-21(29)12-23(11-20)41(38,39)22-7-8-22)35(33-24)25-9-6-19(13-30-25)28(37)34-14-16(2)40-17(3)15-34/h6,9-13,16-18,22H,5,7-8,14-15H2,1-4H3,(H,31,36)
InChIKeyQYMNXHYFZGUKHC-UHFFFAOYSA-N
XLogP3.55
TPSA136.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930579
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-cyclopropylsulfonylbenzamide
CID 164930561
3-chloro-N-[(1S)-1-[2-[5-(3-methoxyazetidine-1-carbonyl)-2-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 156742166
3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167323604
N-[1-[5-acetamido-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721508
N-[[5-(dimethylamino)-2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721475
6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
3-chloro-5-(2-cyanopropan-2-yl)-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156832663
(2,6-dimethylmorpholin-4-yl)-[6-(ethylamino)-3-pyridinyl]methanone
CID 62171862
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[6-(ethylamino)-3-pyridinyl]methanone
CID 104960451
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 37319485

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 156742126) is 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCc1nc(C(C)NC(=O)c2cc(Cl)cc(S(=O)(=O)C3CC3)c2)n(-c2ccc(C(=O)N3CC(C)OC(C)C3)cn2)n1.
What is the InChIKey of 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is QYMNXHYFZGUKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O5S/c1-5-24-32-26(18(4)31-27(36)20-10-21(29)12-23(11-20)41(38,39)22-7-8-22)35(33-24)25-9-6-19(13-30-25)28(37)34-14-16(2)40-17(3)15-34/h6,9-13,16-18,22H,5,7-8,14-15H2,1-4H3,(H,31,36).
What are the key properties of 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 601.13 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropylsulfonyl-N-[1-[2-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 156742126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).