4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride

C16H22FNO4S — CID 136561693

IUPAC4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride
SMILESCOC1CCC(NC(=O)CCc2ccc(S(=O)(=O)F)cc2)CC1
InChIInChI=1S/C16H22FNO4S/c1-22-14-7-5-13(6-8-14)18-16(19)11-4-12-2-9-15(10-3-12)23(17,20)21/h2-3,9-10,13-14H,4-8,11H2,1H3,(H,18,19)
InChIKeySGEVYMKSAOYKDY-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.35
Rot. Bonds6

About 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride

4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride (PubChem CID 136561693) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride
PubChem CID136561693
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride
SMILESCOC1CCC(NC(=O)CCc2ccc(S(=O)(=O)F)cc2)CC1
InChIInChI=1S/C16H22FNO4S/c1-22-14-7-5-13(6-8-14)18-16(19)11-4-12-2-9-15(10-3-12)23(17,20)21/h2-3,9-10,13-14H,4-8,11H2,1H3,(H,18,19)
InChIKeySGEVYMKSAOYKDY-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
4-[(4-Methylbenzenesulfonamido)methyl]-N-[3-(propan-2-yloxy)propyl]cyclohexane-1-carboxamide
CID 5323345
trans-4-(tert-Butoxycarbonylamino)cyclohexyl 4-methylbenzenesulphonate
CID 20819623
N-(3-methoxypropyl)-4-({[(4-methylphenyl)sulfonyl]amino}methyl)cyclohexanecarboxamide
CID 5103368
N-methyl-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280858
N-(2-hydroxyethyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypentanamide
CID 69343320
3-[(2R)-6-oxopiperidin-2-yl]propyl 4-methylbenzenesulfonate
CID 25068138
4-[4-[Methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxybutanamide
CID 22567661
4-[3-(Cyclopentylamino)-3-oxopropyl]benzenesulfonyl fluoride
CID 132346874
Methyl 3-{3-[4-(fluorosulfonyl)phenyl]propanamido}propanoate
CID 132346885
4-({[1-(Oxan-4-yl)propyl]carbamoyl}methyl)benzene-1-sulfonyl fluoride
CID 136562275
3-(3,4-difluorophenyl)-N-(trans-4-methoxycyclohexyl)propanamide
CID 163306300

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride (CID 136561693) is 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride is COC1CCC(NC(=O)CCc2ccc(S(=O)(=O)F)cc2)CC1.
What is the InChIKey of 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride?
The InChIKey is SGEVYMKSAOYKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-22-14-7-5-13(6-8-14)18-16(19)11-4-12-2-9-15(10-3-12)23(17,20)21/h2-3,9-10,13-14H,4-8,11H2,1H3,(H,18,19).
What are the key properties of 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride?
4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride has a molecular weight of 343.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methoxycyclohexyl)amino]-3-oxopropyl]benzenesulfonyl fluoride is sourced from PubChem (CID 136561693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).