N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide

C23H31N3O3S — CID 134686750

IUPACN-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(NS(C)(=O)=O)cc1-c1ccc([C@H]2C[C@@H]2NC2CCC(N)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-29-23-12-11-19(26-30(2,27)28)13-21(23)16-5-3-15(4-6-16)20-14-22(20)25-18-9-7-17(24)8-10-18/h3-6,11-13,17-18,20,22,25-26H,7-10,14,24H2,1-2H3/t17?,18?,20-,22+/m1/s1
InChIKeyIJWYHMIMXOCAJF-WJTCQHJGSA-N
MW429.59 g/mol
LogP3.45
Rot. Bonds7

About N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide

N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide (PubChem CID 134686750) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide
PubChem CID134686750
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide
SMILESCOc1ccc(NS(C)(=O)=O)cc1-c1ccc([C@H]2C[C@@H]2NC2CCC(N)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-29-23-12-11-19(26-30(2,27)28)13-21(23)16-5-3-15(4-6-16)20-14-22(20)25-18-9-7-17(24)8-10-18/h3-6,11-13,17-18,20,22,25-26H,7-10,14,24H2,1-2H3/t17?,18?,20-,22+/m1/s1
InChIKeyIJWYHMIMXOCAJF-WJTCQHJGSA-N
XLogP3.45
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide (CID 134686750) is N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide is COc1ccc(NS(C)(=O)=O)cc1-c1ccc([C@H]2C[C@@H]2NC2CCC(N)CC2)cc1.
What is the InChIKey of N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide?
The InChIKey is IJWYHMIMXOCAJF-WJTCQHJGSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-29-23-12-11-19(26-30(2,27)28)13-21(23)16-5-3-15(4-6-16)20-14-22(20)25-18-9-7-17(24)8-10-18/h3-6,11-13,17-18,20,22,25-26H,7-10,14,24H2,1-2H3/t17?,18?,20-,22+/m1/s1.
What are the key properties of N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide?
N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1R,2S)-2-[(4-aminocyclohexyl)amino]cyclopropyl]phenyl]-4-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 134686750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).