N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide

C22H27ClF2N8O4S — CID 87439625

IUPACN-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](N(Cl)S(C)(=O)=O)C2)n1
InChIInChI=1S/C22H27ClF2N8O4S/c1-36-16-7-3-6-15-17(16)26-19(18(24)25)32(15)22-28-20(30-9-11-37-12-10-30)27-21(29-22)31-8-4-5-14(13-31)33(23)38(2,34)35/h3,6-7,14,18H,4-5,8-13H2,1-2H3/t14-/m0/s1
InChIKeyUCBXKZDCIUBJJD-AWEZNQCLSA-N
MW573.03 g/mol
LogP2.38
Rot. Bonds7

About N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide

N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide (PubChem CID 87439625) has the molecular formula C22H27ClF2N8O4S and a molecular weight of 573.03 g/mol. Its IUPAC name is N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide
PubChem CID87439625
Molecular FormulaC22H27ClF2N8O4S
Molecular Weight573.03 g/mol
Exact Mass572.15
IUPAC NameN-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](N(Cl)S(C)(=O)=O)C2)n1
InChIInChI=1S/C22H27ClF2N8O4S/c1-36-16-7-3-6-15-17(16)26-19(18(24)25)32(15)22-28-20(30-9-11-37-12-10-30)27-21(29-22)31-8-4-5-14(13-31)33(23)38(2,34)35/h3,6-7,14,18H,4-5,8-13H2,1-2H3/t14-/m0/s1
InChIKeyUCBXKZDCIUBJJD-AWEZNQCLSA-N
XLogP2.38
TPSA118.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.03
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide (CID 87439625) is N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](N(Cl)S(C)(=O)=O)C2)n1.
What is the InChIKey of N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide?
The InChIKey is UCBXKZDCIUBJJD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27ClF2N8O4S/c1-36-16-7-3-6-15-17(16)26-19(18(24)25)32(15)22-28-20(30-9-11-37-12-10-30)27-21(29-22)31-8-4-5-14(13-31)33(23)38(2,34)35/h3,6-7,14,18H,4-5,8-13H2,1-2H3/t14-/m0/s1.
What are the key properties of N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide?
N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide has a molecular weight of 573.03 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 87439625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).