N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide

C28H31ClN2O4S — CID 129241807

IUPACN-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H31ClN2O4S/c1-27(2,3)31-36(32,33)21-10-11-25(29)19(16-21)18-34-28(13-14-28)24-17-30-15-12-22(24)23-6-4-5-7-26(23)35-20-8-9-20/h4-7,10-12,15-17,20,31H,8-9,13-14,18H2,1-3H3
InChIKeyWYFSXYNRPCWHQU-UHFFFAOYSA-N
MW527.09 g/mol
LogP6.23
Rot. Bonds9

About N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide

N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide (PubChem CID 129241807) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide
PubChem CID129241807
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC NameN-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C28H31ClN2O4S/c1-27(2,3)31-36(32,33)21-10-11-25(29)19(16-21)18-34-28(13-14-28)24-17-30-15-12-22(24)23-6-4-5-7-26(23)35-20-8-9-20/h4-7,10-12,15-17,20,31H,8-9,13-14,18H2,1-3H3
InChIKeyWYFSXYNRPCWHQU-UHFFFAOYSA-N
XLogP6.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide with MolForge

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Related Compounds

4-chloro-5-(4-chloro-6-methyl-3-pyridinyl)-2-fluoro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 91573418
4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 123601963
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241553
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241974
1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242026
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242029
1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129242068
4-Chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride
CID 129242221
4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide
CID 129242430
N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 129242468
tert-butyl N-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]carbamate
CID 129242506
4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)pyridin-3-yl]cyclopropyl]oxymethyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 129242545

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide (CID 129241807) is N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
The InChIKey is WYFSXYNRPCWHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-27(2,3)31-36(32,33)21-10-11-25(29)19(16-21)18-34-28(13-14-28)24-17-30-15-12-22(24)23-6-4-5-7-26(23)35-20-8-9-20/h4-7,10-12,15-17,20,31H,8-9,13-14,18H2,1-3H3.
What are the key properties of N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide?
N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide has a molecular weight of 527.09 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]benzenesulfonamide is sourced from PubChem (CID 129241807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).